1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine

C16H18ClF3N4O2S — CID 19614577

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine
SMILESCc1c(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cnn1C(F)F
InChIInChI=1S/C16H18ClF3N4O2S/c1-11-15(9-21-24(11)16(19)20)27(25,26)23-7-5-22(6-8-23)10-12-13(17)3-2-4-14(12)18/h2-4,9,16H,5-8,10H2,1H3
InChIKeyWTVIWEKIIMEMBX-UHFFFAOYSA-N
MW422.86 g/mol
LogP2.89
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine

1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine (PubChem CID 19614577) has the molecular formula C16H18ClF3N4O2S and a molecular weight of 422.86 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine
PubChem CID19614577
Molecular FormulaC16H18ClF3N4O2S
Molecular Weight422.86 g/mol
Exact Mass422.08
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine
SMILESCc1c(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cnn1C(F)F
InChIInChI=1S/C16H18ClF3N4O2S/c1-11-15(9-21-24(11)16(19)20)27(25,26)23-7-5-22(6-8-23)10-12-13(17)3-2-4-14(12)18/h2-4,9,16H,5-8,10H2,1H3
InChIKeyWTVIWEKIIMEMBX-UHFFFAOYSA-N
XLogP2.89
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,6-dichlorophenyl)methyl]-4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazine
CID 22208172
methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate
CID 19614473
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747347
dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55361758
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594
5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione
CID 56587283
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine
CID 55565525
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 51178795
1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 17022816
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 17022662
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
CID 19536495
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine (CID 19614577) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine is Cc1c(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cnn1C(F)F.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine?
The InChIKey is WTVIWEKIIMEMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O2S/c1-11-15(9-21-24(11)16(19)20)27(25,26)23-7-5-22(6-8-23)10-12-13(17)3-2-4-14(12)18/h2-4,9,16H,5-8,10H2,1H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine?
1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine has a molecular weight of 422.86 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine is sourced from PubChem (CID 19614577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).